5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane

C11H22O2 — CID 89076533

IUPAC5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane
SMILESCCC(C)C1COC(C)(CC)OC1
InChIInChI=1S/C11H22O2/c1-5-9(3)10-7-12-11(4,6-2)13-8-10/h9-10H,5-8H2,1-4H3
InChIKeyFRXQJZCQUWDILS-UHFFFAOYSA-N
MW186.29 g/mol
LogP2.82
Rot. Bonds3

About 5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane

5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane (PubChem CID 89076533) has the molecular formula C11H22O2 and a molecular weight of 186.29 g/mol. Its IUPAC name is 5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane.

Molecular Properties

Compound Name5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane
PubChem CID89076533
Molecular FormulaC11H22O2
Molecular Weight186.29 g/mol
Exact Mass186.16
IUPAC Name5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane
SMILESCCC(C)C1COC(C)(CC)OC1
InChIInChI=1S/C11H22O2/c1-5-9(3)10-7-12-11(4,6-2)13-8-10/h9-10H,5-8H2,1-4H3
InChIKeyFRXQJZCQUWDILS-UHFFFAOYSA-N
XLogP2.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane?
The IUPAC name of 5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane (CID 89076533) is 5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane.
What is the SMILES notation for 5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane?
The canonical SMILES for 5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane is CCC(C)C1COC(C)(CC)OC1.
What is the InChIKey of 5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane?
The InChIKey is FRXQJZCQUWDILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2/c1-5-9(3)10-7-12-11(4,6-2)13-8-10/h9-10H,5-8H2,1-4H3.
What are the key properties of 5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane?
5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane has a molecular weight of 186.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-ethyl-2-methyl-1,3-dioxane is sourced from PubChem (CID 89076533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).